REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2cw4_1_A DATA FIRST_RESID 2 DATA SEQUENCE EAVKTDRAPA AIGPYAQAVK AGGFVFVSGQ IPLAPDGSLV EGDIRVQTER DATA SEQUENCE VXENLKAVLE AAGSGLSRVV QTTCFLADXE DFPGFNEVYA RYFTPPYPAR DATA SEQUENCE ATVAVKALPR GVRVEVACVA LAE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 E HA 0.000 4.350 4.350 0.000 0.000 0.291 2 E C 0.000 176.640 176.600 0.066 0.000 1.382 2 E CA 0.000 56.433 56.400 0.055 0.000 0.976 2 E CB 0.000 29.729 29.700 0.048 0.000 0.812 3 A N 3.244 126.095 122.820 0.052 0.000 2.301 3 A HA 0.575 4.894 4.320 -0.001 0.000 0.298 3 A C -0.343 177.271 177.584 0.050 0.000 1.185 3 A CA -0.498 51.572 52.037 0.056 0.000 0.830 3 A CB 0.988 20.010 19.000 0.036 0.000 1.112 3 A HN 0.297 8.447 8.150 0.000 0.000 0.508 4 V N 2.761 122.713 119.914 0.064 0.000 2.509 4 V HA 0.449 4.568 4.120 -0.001 0.000 0.284 4 V C 0.316 176.437 176.094 0.046 0.000 1.047 4 V CA -0.245 62.088 62.300 0.055 0.000 0.952 4 V CB 1.136 32.999 31.823 0.067 0.000 0.988 4 V HN 0.902 9.092 8.190 0.000 0.000 0.469 5 K N 2.473 122.893 120.400 0.033 0.000 2.535 5 K HA 0.627 4.946 4.320 -0.001 0.000 0.250 5 K C -1.090 175.524 176.600 0.024 0.000 0.948 5 K CA -0.313 55.989 56.287 0.024 0.000 0.796 5 K CB 2.079 34.584 32.500 0.009 0.000 1.216 5 K HN 0.797 9.047 8.250 0.000 0.000 0.432 6 T N 1.128 115.698 114.554 0.027 0.000 2.916 6 T HA 0.212 4.561 4.350 -0.001 0.000 0.305 6 T C -0.492 174.222 174.700 0.024 0.000 1.119 6 T CA -0.639 61.476 62.100 0.025 0.000 1.008 6 T CB 1.152 70.037 68.868 0.029 0.000 1.129 6 T HN 0.694 8.934 8.240 0.000 0.000 0.480 7 D N 2.305 122.717 120.400 0.019 0.000 2.342 7 D HA 0.109 4.748 4.640 -0.001 0.000 0.221 7 D C 1.124 177.436 176.300 0.021 0.000 1.101 7 D CA -0.138 53.873 54.000 0.018 0.000 0.837 7 D CB 0.046 40.854 40.800 0.013 0.000 0.938 7 D HN 0.488 8.858 8.370 0.000 0.000 0.508 8 R N -0.037 120.477 120.500 0.024 0.000 2.359 8 R HA 0.524 4.863 4.340 -0.001 0.000 0.231 8 R C 0.076 176.394 176.300 0.030 0.000 0.913 8 R CA 0.061 56.175 56.100 0.024 0.000 1.075 8 R CB 0.719 31.032 30.300 0.022 0.000 1.087 8 R HN 0.159 8.429 8.270 0.000 0.000 0.515 9 A N 1.667 124.509 122.820 0.035 0.000 2.539 9 A HA 0.496 4.815 4.320 -0.001 0.000 0.296 9 A C -2.695 174.918 177.584 0.049 0.000 1.073 9 A CA -1.926 50.138 52.037 0.044 0.000 0.700 9 A CB 1.362 20.394 19.000 0.053 0.000 1.296 9 A HN -0.149 8.001 8.150 0.000 0.000 0.405 10 P HA 0.213 4.633 4.420 0.000 0.000 0.264 10 P C 0.227 177.569 177.300 0.071 0.000 1.183 10 P CA 0.631 63.767 63.100 0.061 0.000 0.763 10 P CB 0.496 32.237 31.700 0.069 0.000 0.807 11 A N 3.581 126.431 122.820 0.049 0.000 2.466 11 A HA 0.412 4.731 4.320 -0.001 0.000 0.238 11 A C 0.710 178.311 177.584 0.029 0.000 1.074 11 A CA -0.013 52.040 52.037 0.027 0.000 0.774 11 A CB -0.239 18.763 19.000 0.003 0.000 1.015 11 A HN 0.624 8.774 8.150 0.000 0.000 0.498 12 A N 1.859 124.640 122.820 -0.065 0.000 2.376 12 A HA 0.488 4.807 4.320 -0.001 0.000 0.298 12 A C 0.730 178.109 177.584 -0.342 0.000 1.271 12 A CA -0.366 51.474 52.037 -0.328 0.000 0.926 12 A CB -0.447 18.200 19.000 -0.587 0.000 1.141 12 A HN 0.730 8.880 8.150 0.000 0.000 0.539 13 I N 2.452 122.918 120.570 -0.173 0.000 2.852 13 I HA 0.042 4.212 4.170 -0.001 0.000 0.264 13 I C 1.758 177.816 176.117 -0.099 0.000 1.179 13 I CA 0.820 62.071 61.300 -0.080 0.000 1.480 13 I CB -0.103 37.918 38.000 0.034 0.000 1.111 13 I HN 0.673 8.883 8.210 0.000 0.000 0.441 14 G N 1.200 109.935 108.800 -0.107 0.000 2.641 14 G HA2 0.271 4.230 3.960 -0.001 0.000 0.239 14 G HA3 0.271 4.230 3.960 -0.001 0.000 0.239 14 G C -2.051 172.783 174.900 -0.111 0.000 1.402 14 G CA -0.423 44.688 45.100 0.019 0.000 1.046 14 G HN -0.012 8.278 8.290 0.000 0.000 0.565 15 P HA 0.180 4.600 4.420 0.000 0.000 0.228 15 P C -1.521 175.855 177.300 0.126 0.000 1.748 15 P CA 0.195 63.324 63.100 0.049 0.000 0.909 15 P CB -0.793 30.948 31.700 0.068 0.000 1.882 16 Y N -2.350 117.956 120.300 0.010 0.000 2.638 16 Y HA 0.768 5.316 4.550 -0.002 0.000 0.335 16 Y C -1.572 174.343 175.900 0.024 0.000 1.155 16 Y CA -1.914 56.196 58.100 0.016 0.000 1.046 16 Y CB 0.659 39.130 38.460 0.018 0.000 1.303 16 Y HN 0.054 8.334 8.280 0.000 0.000 0.460 17 A N 1.854 124.744 122.820 0.117 0.000 2.355 17 A HA 0.430 4.750 4.320 -0.001 0.000 0.324 17 A C 0.287 177.997 177.584 0.209 0.000 1.117 17 A CA -0.920 51.148 52.037 0.052 0.000 0.785 17 A CB 1.535 20.567 19.000 0.054 0.000 1.254 17 A HN 0.987 9.137 8.150 0.000 0.000 0.453 18 Q N 0.199 120.095 119.800 0.160 0.000 2.133 18 Q HA -0.022 4.317 4.340 -0.001 0.000 0.208 18 Q C 0.716 176.820 176.000 0.173 0.000 0.991 18 Q CA 1.880 57.800 55.803 0.194 0.000 0.867 18 Q CB -0.168 28.645 28.738 0.126 0.000 0.911 18 Q HN 0.926 9.196 8.270 0.000 0.000 0.417 19 A N -0.792 122.116 122.820 0.146 0.000 2.606 19 A HA 0.631 4.950 4.320 -0.001 0.000 0.293 19 A C -1.558 176.119 177.584 0.155 0.000 1.082 19 A CA -0.675 51.456 52.037 0.156 0.000 0.685 19 A CB 1.901 20.979 19.000 0.129 0.000 1.284 19 A HN -0.045 8.105 8.150 0.000 0.000 0.408 20 V N 1.597 121.635 119.914 0.207 0.000 2.686 20 V HA 0.414 4.533 4.120 -0.001 0.000 0.306 20 V C -0.652 175.608 176.094 0.276 0.000 1.065 20 V CA -0.732 61.696 62.300 0.212 0.000 0.894 20 V CB 2.038 33.982 31.823 0.203 0.000 1.004 20 V HN 0.814 9.004 8.190 0.000 0.000 0.424 21 K N 3.667 124.185 120.400 0.196 0.000 2.240 21 K HA 0.853 5.172 4.320 -0.001 0.000 0.271 21 K C -0.472 176.252 176.600 0.207 0.000 1.018 21 K CA -0.308 56.087 56.287 0.180 0.000 0.874 21 K CB 2.084 34.643 32.500 0.098 0.000 1.098 21 K HN 0.816 9.066 8.250 0.000 0.000 0.458 22 A N 1.057 124.056 122.820 0.297 0.000 2.517 22 A HA 0.613 4.932 4.320 -0.001 0.000 0.297 22 A C 0.283 178.059 177.584 0.321 0.000 1.050 22 A CA -0.186 52.020 52.037 0.283 0.000 0.694 22 A CB 1.401 20.573 19.000 0.287 0.000 1.277 22 A HN 0.741 8.891 8.150 0.000 0.000 0.400 23 G N 0.510 109.432 108.800 0.203 0.000 2.395 23 G HA2 0.181 4.140 3.960 -0.001 0.000 0.300 23 G HA3 0.181 4.140 3.960 -0.001 0.000 0.300 23 G C 1.740 176.705 174.900 0.107 0.000 0.998 23 G CA 1.735 46.946 45.100 0.186 0.000 1.046 23 G HN 2.940 11.230 8.290 0.000 0.000 0.513 24 G N -2.556 106.222 108.800 -0.036 0.000 2.205 24 G HA2 -0.207 3.752 3.960 -0.001 0.000 0.261 24 G HA3 -0.207 3.752 3.960 -0.001 0.000 0.261 24 G C 0.344 174.928 174.900 -0.528 0.000 0.980 24 G CA 0.749 45.674 45.100 -0.292 0.000 0.632 24 G HN 1.258 9.548 8.290 0.000 0.000 0.533 25 F N -0.760 119.155 119.950 -0.058 0.000 2.594 25 F HA 0.751 5.277 4.527 -0.001 0.000 0.335 25 F C 0.295 175.936 175.800 -0.265 0.000 1.058 25 F CA -1.199 56.656 58.000 -0.242 0.000 0.981 25 F CB 2.229 40.918 39.000 -0.518 0.000 1.289 25 F HN -0.011 8.289 8.300 0.000 0.000 0.490 26 V N 1.890 121.711 119.914 -0.156 0.000 2.443 26 V HA 0.338 4.458 4.120 -0.001 0.000 0.293 26 V C -1.107 174.844 176.094 -0.238 0.000 1.021 26 V CA -0.853 61.393 62.300 -0.089 0.000 0.848 26 V CB 1.219 33.039 31.823 -0.005 0.000 0.998 26 V HN 0.454 8.644 8.190 0.000 0.000 0.424 27 F N 3.854 123.877 119.950 0.122 0.000 2.361 27 F HA 0.538 5.065 4.527 0.001 0.000 0.364 27 F C 0.251 176.107 175.800 0.094 0.000 1.120 27 F CA -0.684 57.373 58.000 0.095 0.000 1.102 27 F CB 1.517 40.563 39.000 0.076 0.000 1.183 27 F HN 0.192 8.492 8.300 0.000 0.000 0.476 28 V N 2.983 123.021 119.914 0.206 0.000 2.439 28 V HA 0.288 4.408 4.120 -0.001 0.000 0.282 28 V C 0.279 176.474 176.094 0.169 0.000 1.039 28 V CA -0.758 61.644 62.300 0.169 0.000 0.913 28 V CB 1.423 33.324 31.823 0.129 0.000 0.983 28 V HN 0.772 8.962 8.190 0.000 0.000 0.460 29 S N 2.855 118.649 115.700 0.157 0.000 2.584 29 S HA 0.287 4.756 4.470 -0.001 0.000 0.270 29 S C 0.852 175.508 174.600 0.093 0.000 1.346 29 S CA -0.002 58.267 58.200 0.115 0.000 1.018 29 S CB 0.856 64.125 63.200 0.114 0.000 0.899 29 S HN 1.110 9.420 8.310 0.000 0.000 0.542 30 G N 2.262 111.100 108.800 0.063 0.000 2.298 30 G HA2 0.172 4.132 3.960 -0.001 0.000 0.263 30 G HA3 0.172 4.132 3.960 -0.001 0.000 0.263 30 G C -0.238 174.693 174.900 0.052 0.000 1.229 30 G CA -0.370 44.786 45.100 0.094 0.000 0.976 30 G HN 0.482 8.772 8.290 0.000 0.000 0.459 31 Q N 1.113 120.965 119.800 0.087 0.000 2.243 31 Q HA 0.453 4.792 4.340 -0.001 0.000 0.252 31 Q C 0.648 176.688 176.000 0.067 0.000 0.909 31 Q CA -0.270 55.576 55.803 0.071 0.000 0.922 31 Q CB 2.098 30.882 28.738 0.077 0.000 1.215 31 Q HN 0.722 8.992 8.270 0.000 0.000 0.427 32 I N -1.682 118.915 120.570 0.046 0.000 3.023 32 I HA 0.517 4.686 4.170 -0.001 0.000 0.312 32 I C -2.181 173.960 176.117 0.041 0.000 1.056 32 I CA -3.227 58.097 61.300 0.040 0.000 1.033 32 I CB 1.808 39.818 38.000 0.016 0.000 1.233 32 I HN 0.181 8.391 8.210 0.000 0.000 0.462 33 P HA 0.195 4.615 4.420 0.000 0.000 0.251 33 P C -0.850 176.469 177.300 0.031 0.000 1.624 33 P CA 0.607 63.728 63.100 0.036 0.000 0.907 33 P CB -0.353 31.368 31.700 0.035 0.000 1.867 34 L N -0.052 121.191 121.223 0.034 0.000 2.325 34 L HA 0.626 4.965 4.340 -0.001 0.000 0.278 34 L C 0.826 177.716 176.870 0.034 0.000 1.023 34 L CA -1.143 53.717 54.840 0.034 0.000 0.811 34 L CB 1.557 43.640 42.059 0.040 0.000 1.249 34 L HN 0.023 8.253 8.230 0.000 0.000 0.431 35 A N 3.682 126.520 122.820 0.030 0.000 2.287 35 A HA 0.449 4.769 4.320 -0.001 0.000 0.273 35 A C -1.833 175.769 177.584 0.030 0.000 1.091 35 A CA -1.239 50.815 52.037 0.028 0.000 0.817 35 A CB 0.018 19.032 19.000 0.024 0.000 1.069 35 A HN 0.613 8.763 8.150 0.000 0.000 0.492 36 P HA -0.174 4.246 4.420 0.000 0.000 0.218 36 P C 0.613 177.929 177.300 0.026 0.000 1.146 36 P CA 1.697 64.814 63.100 0.028 0.000 0.813 36 P CB 0.066 31.780 31.700 0.024 0.000 0.778 37 D N -1.898 118.516 120.400 0.023 0.000 2.328 37 D HA 0.027 4.666 4.640 -0.001 0.000 0.226 37 D C 1.288 177.602 176.300 0.023 0.000 1.066 37 D CA 0.657 54.669 54.000 0.020 0.000 0.861 37 D CB -0.685 40.125 40.800 0.017 0.000 0.912 37 D HN 0.206 8.576 8.370 0.000 0.000 0.521 38 G N 0.954 109.771 108.800 0.028 0.000 2.179 38 G HA2 -0.316 3.643 3.960 -0.001 0.000 0.260 38 G HA3 -0.316 3.643 3.960 -0.001 0.000 0.260 38 G C 0.368 175.284 174.900 0.027 0.000 0.977 38 G CA 0.483 45.602 45.100 0.032 0.000 0.641 38 G HN 0.765 9.055 8.290 0.000 0.000 0.533 39 S N 0.749 116.463 115.700 0.023 0.000 2.548 39 S HA 0.651 5.120 4.470 -0.001 0.000 0.277 39 S C 0.549 175.162 174.600 0.021 0.000 1.315 39 S CA -0.813 57.399 58.200 0.020 0.000 1.050 39 S CB 2.123 65.334 63.200 0.017 0.000 0.918 39 S HN 0.961 9.271 8.310 0.000 0.000 0.497 40 L N 4.109 125.343 121.223 0.019 0.000 2.380 40 L HA 0.379 4.718 4.340 -0.001 0.000 0.273 40 L C -0.712 176.169 176.870 0.019 0.000 1.138 40 L CA -0.167 54.685 54.840 0.019 0.000 0.832 40 L CB 1.099 43.166 42.059 0.015 0.000 1.124 40 L HN 0.685 8.915 8.230 0.000 0.000 0.454 41 V N 6.164 126.090 119.914 0.021 0.000 2.368 41 V HA 0.225 4.344 4.120 -0.001 0.000 0.266 41 V C 0.456 176.563 176.094 0.021 0.000 1.045 41 V CA -0.642 61.671 62.300 0.022 0.000 0.899 41 V CB 1.086 32.925 31.823 0.027 0.000 1.006 41 V HN 0.780 8.970 8.190 0.000 0.000 0.470 42 E N 2.985 123.196 120.200 0.018 0.000 2.349 42 E HA 0.689 5.038 4.350 -0.001 0.000 0.262 42 E C 0.552 177.163 176.600 0.020 0.000 1.088 42 E CA 0.326 56.736 56.400 0.017 0.000 0.899 42 E CB 1.432 31.140 29.700 0.013 0.000 1.044 42 E HN 0.952 9.312 8.360 0.000 0.000 0.420 43 G N 1.427 110.238 108.800 0.019 0.000 2.359 43 G HA2 -0.010 3.949 3.960 -0.001 0.000 0.303 43 G HA3 -0.010 3.949 3.960 -0.001 0.000 0.303 43 G C -1.279 173.635 174.900 0.023 0.000 1.293 43 G CA -0.512 44.601 45.100 0.022 0.000 0.964 43 G HN 0.607 8.897 8.290 0.000 0.000 0.531 44 D N -0.862 119.554 120.400 0.027 0.000 2.356 44 D HA 0.413 5.052 4.640 -0.001 0.000 0.258 44 D C 1.794 178.119 176.300 0.042 0.000 1.279 44 D CA -0.215 53.802 54.000 0.029 0.000 1.016 44 D CB 0.387 41.205 40.800 0.030 0.000 1.107 44 D HN 0.580 8.950 8.370 0.000 0.000 0.544 45 I N -0.537 120.062 120.570 0.049 0.000 2.361 45 I HA -0.188 3.981 4.170 -0.001 0.000 0.251 45 I C 2.202 178.381 176.117 0.104 0.000 1.133 45 I CA 1.379 62.727 61.300 0.079 0.000 1.413 45 I CB -0.272 37.781 38.000 0.088 0.000 1.073 45 I HN 0.305 8.515 8.210 0.000 0.000 0.424 46 R N -0.479 120.071 120.500 0.083 0.000 2.073 46 R HA -0.117 4.222 4.340 -0.001 0.000 0.234 46 R C 2.203 178.547 176.300 0.073 0.000 1.134 46 R CA 1.865 58.013 56.100 0.080 0.000 0.952 46 R CB -0.733 29.604 30.300 0.063 0.000 0.850 46 R HN 0.297 8.567 8.270 0.000 0.000 0.433 47 V N 1.376 121.326 119.914 0.060 0.000 2.343 47 V HA -0.251 3.868 4.120 -0.001 0.000 0.247 47 V C 2.355 178.482 176.094 0.055 0.000 1.051 47 V CA 1.746 64.078 62.300 0.052 0.000 1.036 47 V CB -0.594 31.253 31.823 0.040 0.000 0.654 47 V HN 0.360 8.550 8.190 0.000 0.000 0.451 48 Q N -0.284 119.553 119.800 0.060 0.000 2.123 48 Q HA -0.147 4.192 4.340 -0.001 0.000 0.199 48 Q C 2.414 178.462 176.000 0.081 0.000 0.966 48 Q CA 1.899 57.739 55.803 0.062 0.000 0.845 48 Q CB -0.370 28.403 28.738 0.058 0.000 0.907 48 Q HN 0.633 8.903 8.270 0.000 0.000 0.439 49 T N 1.286 115.908 114.554 0.114 0.000 2.788 49 T HA -0.156 4.193 4.350 -0.001 0.000 0.268 49 T C 1.643 176.351 174.700 0.014 0.000 1.044 49 T CA 1.020 63.200 62.100 0.133 0.000 1.139 49 T CB -0.108 68.862 68.868 0.170 0.000 0.867 49 T HN 0.236 8.476 8.240 0.000 0.000 0.454 50 E N 1.271 121.491 120.200 0.033 0.000 2.058 50 E HA -0.188 4.161 4.350 -0.001 0.000 0.194 50 E C 2.437 179.035 176.600 -0.004 0.000 0.997 50 E CA 1.343 57.765 56.400 0.037 0.000 0.801 50 E CB -0.142 29.613 29.700 0.092 0.000 0.746 50 E HN 0.160 8.520 8.360 0.000 0.000 0.450 51 R N 0.659 121.170 120.500 0.019 0.000 2.073 51 R HA -0.049 4.290 4.340 -0.001 0.000 0.234 51 R C 1.248 177.545 176.300 -0.004 0.000 1.134 51 R CA 0.763 56.874 56.100 0.017 0.000 0.952 51 R CB -0.807 29.511 30.300 0.030 0.000 0.850 51 R HN -0.015 8.255 8.270 0.000 0.000 0.433 55 N N 1.563 120.260 118.700 -0.005 0.000 2.188 55 N HA 0.006 4.745 4.740 -0.001 0.000 0.184 55 N C 2.093 177.618 175.510 0.025 0.000 1.018 55 N CA 0.873 53.935 53.050 0.021 0.000 0.858 55 N CB -0.023 38.485 38.487 0.034 0.000 0.989 55 N HN 0.163 8.543 8.380 0.000 0.000 0.426 56 L N 1.132 122.358 121.223 0.005 0.000 2.056 56 L HA -0.123 4.216 4.340 -0.001 0.000 0.207 56 L C 2.217 179.099 176.870 0.020 0.000 1.078 56 L CA 1.180 56.034 54.840 0.023 0.000 0.749 56 L CB -0.231 41.837 42.059 0.015 0.000 0.901 56 L HN 0.113 8.343 8.230 0.000 0.000 0.433 57 K N -0.032 120.366 120.400 -0.003 0.000 2.026 57 K HA -0.171 4.148 4.320 -0.001 0.000 0.208 57 K C 2.244 178.858 176.600 0.023 0.000 1.048 57 K CA 1.425 57.719 56.287 0.011 0.000 0.929 57 K CB -0.326 32.189 32.500 0.025 0.000 0.713 57 K HN 0.284 8.534 8.250 0.000 0.000 0.439 58 A N 1.105 123.941 122.820 0.026 0.000 1.865 58 A HA -0.162 4.157 4.320 -0.001 0.000 0.217 58 A C 2.422 180.027 177.584 0.035 0.000 1.191 58 A CA 1.764 53.819 52.037 0.029 0.000 0.623 58 A CB -0.846 18.173 19.000 0.031 0.000 0.826 58 A HN 0.083 8.233 8.150 0.000 0.000 0.444 59 V N 0.048 119.989 119.914 0.045 0.000 2.261 59 V HA -0.263 3.856 4.120 -0.001 0.000 0.246 59 V C 2.595 178.720 176.094 0.052 0.000 1.047 59 V CA 2.014 64.347 62.300 0.055 0.000 1.015 59 V CB -0.850 31.017 31.823 0.073 0.000 0.642 59 V HN 0.565 8.755 8.190 0.000 0.000 0.446 60 L N -0.337 120.916 121.223 0.050 0.000 2.042 60 L HA -0.233 4.107 4.340 -0.001 0.000 0.210 60 L C 2.584 179.474 176.870 0.034 0.000 1.076 60 L CA 1.812 56.680 54.840 0.046 0.000 0.749 60 L CB -0.637 41.452 42.059 0.051 0.000 0.893 60 L HN 0.395 8.625 8.230 0.000 0.000 0.432 61 E N -0.024 120.192 120.200 0.028 0.000 2.077 61 E HA -0.203 4.146 4.350 -0.001 0.000 0.193 61 E C 2.300 178.912 176.600 0.020 0.000 0.989 61 E CA 1.085 57.496 56.400 0.020 0.000 0.800 61 E CB -0.195 29.515 29.700 0.016 0.000 0.746 61 E HN 0.500 8.860 8.360 0.000 0.000 0.452 62 A N 1.195 124.030 122.820 0.026 0.000 2.019 62 A HA -0.075 4.244 4.320 -0.001 0.000 0.219 62 A C 2.268 179.868 177.584 0.027 0.000 1.164 62 A CA 1.509 53.561 52.037 0.026 0.000 0.644 62 A CB -0.400 18.619 19.000 0.031 0.000 0.805 62 A HN 0.278 8.428 8.150 0.000 0.000 0.449 63 A N -1.947 120.891 122.820 0.032 0.000 2.169 63 A HA 0.402 4.721 4.320 -0.001 0.000 0.212 63 A C 1.784 179.380 177.584 0.020 0.000 1.153 63 A CA 1.253 53.309 52.037 0.032 0.000 0.756 63 A CB -0.746 18.279 19.000 0.041 0.000 0.813 63 A HN 1.869 10.019 8.150 0.000 0.000 0.471 64 G N -1.299 107.510 108.800 0.016 0.000 2.131 64 G HA2 -0.173 3.786 3.960 -0.001 0.000 0.223 64 G HA3 -0.173 3.786 3.960 -0.001 0.000 0.223 64 G C 0.348 175.250 174.900 0.004 0.000 0.990 64 G CA 0.711 45.815 45.100 0.007 0.000 0.671 64 G HN 0.955 9.245 8.290 0.000 0.000 0.521 65 S N -1.490 114.217 115.700 0.010 0.000 2.788 65 S HA 0.996 5.465 4.470 -0.001 0.000 0.291 65 S C 0.470 175.080 174.600 0.017 0.000 1.061 65 S CA 0.709 58.916 58.200 0.011 0.000 0.923 65 S CB 1.775 64.985 63.200 0.016 0.000 1.339 65 S HN 1.963 10.273 8.310 0.000 0.000 0.591 66 G N -0.412 108.404 108.800 0.028 0.000 2.451 66 G HA2 0.365 4.324 3.960 -0.001 0.000 0.292 66 G HA3 0.365 4.324 3.960 -0.001 0.000 0.292 66 G C -0.109 174.827 174.900 0.060 0.000 1.427 66 G CA -0.647 44.471 45.100 0.030 0.000 0.792 66 G HN 0.622 8.912 8.290 0.000 0.000 0.498 67 L N 0.701 121.955 121.223 0.051 0.000 2.127 67 L HA -0.087 4.252 4.340 -0.001 0.000 0.211 67 L C 3.052 180.059 176.870 0.229 0.000 1.089 67 L CA 2.036 56.950 54.840 0.122 0.000 0.757 67 L CB -0.237 41.743 42.059 -0.132 0.000 0.899 67 L HN 0.656 8.886 8.230 0.000 0.000 0.434 68 S N -0.894 114.873 115.700 0.112 0.000 2.515 68 S HA -0.045 4.424 4.470 -0.001 0.000 0.231 68 S C 1.834 176.479 174.600 0.074 0.000 0.987 68 S CA 0.294 58.550 58.200 0.095 0.000 0.936 68 S CB -0.098 63.119 63.200 0.029 0.000 0.766 68 S HN 0.333 8.643 8.310 0.000 0.000 0.528 69 R N 0.846 121.391 120.500 0.076 0.000 2.334 69 R HA 0.364 4.704 4.340 -0.001 0.000 0.212 69 R C -0.126 176.215 176.300 0.068 0.000 0.897 69 R CA -0.080 56.049 56.100 0.049 0.000 1.056 69 R CB -0.473 29.841 30.300 0.024 0.000 1.046 69 R HN 0.349 8.619 8.270 0.000 0.000 0.513 70 V N 2.790 122.770 119.914 0.110 0.000 2.485 70 V HA -0.039 4.080 4.120 -0.001 0.000 0.287 70 V C 1.776 177.893 176.094 0.038 0.000 1.022 70 V CA 0.214 62.572 62.300 0.096 0.000 1.067 70 V CB 1.164 33.092 31.823 0.174 0.000 0.967 70 V HN 0.075 8.265 8.190 0.000 0.000 0.479 71 V N 1.497 121.435 119.914 0.040 0.000 3.431 71 V HA 0.299 4.418 4.120 -0.001 0.000 0.253 71 V C 0.433 176.526 176.094 -0.002 0.000 1.184 71 V CA 0.561 62.880 62.300 0.031 0.000 1.104 71 V CB 0.013 31.888 31.823 0.087 0.000 0.799 71 V HN 0.841 9.031 8.190 0.000 0.000 0.462 72 Q N 1.071 120.865 119.800 -0.010 0.000 2.353 72 Q HA 0.534 4.873 4.340 -0.001 0.000 0.275 72 Q C -1.388 174.613 176.000 0.002 0.000 1.029 72 Q CA 0.051 55.843 55.803 -0.018 0.000 0.848 72 Q CB 2.666 31.388 28.738 -0.027 0.000 1.390 72 Q HN 0.598 8.868 8.270 0.000 0.000 0.401 73 T N -0.428 114.128 114.554 0.004 0.000 2.900 73 T HA 0.677 5.026 4.350 -0.001 0.000 0.295 73 T C -0.780 173.899 174.700 -0.036 0.000 1.044 73 T CA -0.551 61.575 62.100 0.044 0.000 0.995 73 T CB 1.925 70.894 68.868 0.169 0.000 1.072 73 T HN 0.378 8.618 8.240 0.000 0.000 0.473 74 T N 2.117 116.620 114.554 -0.085 0.000 2.833 74 T HA 0.503 4.852 4.350 -0.001 0.000 0.297 74 T C -0.505 173.881 174.700 -0.523 0.000 1.015 74 T CA -0.559 61.355 62.100 -0.309 0.000 0.963 74 T CB -0.020 68.691 68.868 -0.262 0.000 0.955 74 T HN 0.930 9.170 8.240 0.000 0.000 0.449 75 C N 4.374 123.335 119.300 -0.564 0.000 2.281 75 C HA 0.658 5.117 4.460 -0.001 0.000 0.323 75 C C -0.260 174.322 174.990 -0.679 0.000 1.270 75 C CA -1.283 57.417 59.018 -0.530 0.000 1.559 75 C CB -1.370 26.175 27.740 -0.325 0.000 2.239 75 C HN 0.805 9.035 8.230 0.000 0.000 0.488 76 F N 3.273 123.102 119.950 -0.201 0.000 2.427 76 F HA 0.712 5.238 4.527 -0.001 0.000 0.346 76 F C 0.223 175.852 175.800 -0.286 0.000 1.120 76 F CA -0.705 57.179 58.000 -0.193 0.000 1.033 76 F CB 0.565 39.495 39.000 -0.118 0.000 1.126 76 F HN 0.273 8.573 8.300 0.000 0.000 0.462 77 L N 2.014 123.146 121.223 -0.152 0.000 2.319 77 L HA 0.692 5.031 4.340 -0.001 0.000 0.267 77 L C 0.690 177.452 176.870 -0.180 0.000 1.011 77 L CA -0.976 53.701 54.840 -0.272 0.000 0.818 77 L CB 2.002 43.740 42.059 -0.535 0.000 1.316 77 L HN 0.777 9.007 8.230 0.000 0.000 0.432 78 A N 0.088 122.811 122.820 -0.162 0.000 2.348 78 A HA 0.231 4.550 4.320 -0.001 0.000 0.224 78 A C -0.072 177.431 177.584 -0.135 0.000 1.227 78 A CA 0.416 52.383 52.037 -0.117 0.000 0.885 78 A CB -0.220 18.731 19.000 -0.083 0.000 0.933 78 A HN 0.787 8.937 8.150 0.000 0.000 0.506 82 D N 0.074 120.398 120.400 -0.127 0.000 2.328 82 D HA 0.177 4.816 4.640 -0.001 0.000 0.221 82 D C 1.404 177.699 176.300 -0.009 0.000 1.072 82 D CA -0.009 53.946 54.000 -0.076 0.000 0.850 82 D CB -0.274 40.456 40.800 -0.115 0.000 0.922 82 D HN 0.121 8.491 8.370 0.000 0.000 0.516 83 F N 1.189 121.170 119.950 0.051 0.000 2.102 83 F HA -0.087 4.439 4.527 -0.002 0.000 0.298 83 F C -0.310 175.564 175.800 0.122 0.000 1.105 83 F CA 0.877 58.921 58.000 0.072 0.000 1.239 83 F CB -1.171 37.841 39.000 0.021 0.000 0.991 83 F HN 0.077 8.377 8.300 0.000 0.000 0.474 84 P HA -0.107 4.313 4.420 0.000 0.000 0.215 84 P C 1.717 179.107 177.300 0.149 0.000 1.157 84 P CA 1.873 65.075 63.100 0.169 0.000 0.863 84 P CB -0.378 31.394 31.700 0.120 0.000 0.787 85 G N -1.104 107.783 108.800 0.145 0.000 2.422 85 G HA2 -0.275 3.684 3.960 -0.001 0.000 0.218 85 G HA3 -0.275 3.684 3.960 -0.001 0.000 0.218 85 G C 1.425 176.421 174.900 0.159 0.000 1.146 85 G CA 0.331 45.506 45.100 0.125 0.000 0.769 85 G HN 0.232 8.522 8.290 0.000 0.000 0.547 86 F N 1.911 121.904 119.950 0.071 0.000 2.084 86 F HA -0.054 4.472 4.527 -0.001 0.000 0.296 86 F C 2.367 178.248 175.800 0.134 0.000 1.111 86 F CA 1.676 59.729 58.000 0.087 0.000 1.224 86 F CB -0.281 38.751 39.000 0.054 0.000 0.991 86 F HN 0.210 8.510 8.300 0.000 0.000 0.471 87 N N 0.684 119.419 118.700 0.059 0.000 2.149 87 N HA -0.283 4.456 4.740 -0.001 0.000 0.188 87 N C 1.894 177.399 175.510 -0.009 0.000 1.019 87 N CA 1.746 54.768 53.050 -0.046 0.000 0.857 87 N CB -0.438 38.090 38.487 0.068 0.000 0.997 87 N HN 0.638 9.018 8.380 0.000 0.000 0.426 88 E N -0.565 119.652 120.200 0.027 0.000 2.058 88 E HA -0.159 4.190 4.350 -0.001 0.000 0.194 88 E C 1.666 178.295 176.600 0.049 0.000 0.997 88 E CA 1.471 57.896 56.400 0.042 0.000 0.801 88 E CB 0.002 29.732 29.700 0.049 0.000 0.746 88 E HN 0.222 8.582 8.360 0.000 0.000 0.450 89 V N 0.302 120.234 119.914 0.031 0.000 2.323 89 V HA -0.225 3.894 4.120 -0.001 0.000 0.244 89 V C 2.128 178.306 176.094 0.140 0.000 1.041 89 V CA 1.925 64.277 62.300 0.087 0.000 1.025 89 V CB -0.807 31.049 31.823 0.056 0.000 0.656 89 V HN 0.405 8.595 8.190 0.000 0.000 0.451 90 Y N 1.557 121.731 120.300 -0.210 0.000 2.151 90 Y HA -0.329 4.220 4.550 -0.002 0.000 0.284 90 Y C 2.394 178.380 175.900 0.143 0.000 1.166 90 Y CA 1.815 59.818 58.100 -0.163 0.000 1.163 90 Y CB -0.378 37.766 38.460 -0.527 0.000 0.974 90 Y HN 0.177 8.457 8.280 0.000 0.000 0.511 91 A N 0.442 123.415 122.820 0.255 0.000 1.972 91 A HA -0.201 4.118 4.320 -0.001 0.000 0.219 91 A C 2.197 179.871 177.584 0.150 0.000 1.169 91 A CA 1.709 53.874 52.037 0.215 0.000 0.635 91 A CB -0.571 18.499 19.000 0.117 0.000 0.810 91 A HN 0.573 8.723 8.150 0.000 0.000 0.446 92 R N -1.973 118.571 120.500 0.074 0.000 2.189 92 R HA -0.109 4.230 4.340 -0.001 0.000 0.223 92 R C 1.303 177.427 176.300 -0.294 0.000 1.092 92 R CA 1.451 57.490 56.100 -0.103 0.000 0.989 92 R CB -0.338 29.842 30.300 -0.200 0.000 0.876 92 R HN 0.686 8.956 8.270 0.000 0.000 0.457 93 Y N -1.142 118.991 120.300 -0.277 0.000 2.500 93 Y HA 0.177 4.726 4.550 -0.001 0.000 0.270 93 Y C 0.259 175.714 175.900 -0.743 0.000 1.134 93 Y CA 0.087 57.849 58.100 -0.562 0.000 1.293 93 Y CB 0.404 38.367 38.460 -0.829 0.000 1.063 93 Y HN -0.164 8.116 8.280 0.000 0.000 0.534 94 F N -1.423 118.563 119.950 0.059 0.000 2.561 94 F HA 0.579 5.106 4.527 -0.002 0.000 0.321 94 F C 0.264 176.117 175.800 0.088 0.000 1.065 94 F CA -0.929 57.122 58.000 0.085 0.000 0.934 94 F CB 1.929 41.047 39.000 0.198 0.000 1.215 94 F HN -0.469 7.831 8.300 0.000 0.000 0.471 95 T N 1.869 116.425 114.554 0.005 0.000 2.906 95 T HA 0.448 4.797 4.350 -0.001 0.000 0.295 95 T C -2.808 171.459 174.700 -0.722 0.000 1.075 95 T CA -1.788 60.126 62.100 -0.310 0.000 1.005 95 T CB 2.205 70.995 68.868 -0.129 0.000 1.136 95 T HN 0.127 8.367 8.240 0.000 0.000 0.498 96 P HA 0.256 4.676 4.420 0.000 0.000 0.268 96 P C -2.455 174.681 177.300 -0.273 0.000 1.204 96 P CA -0.849 61.894 63.100 -0.595 0.000 0.768 96 P CB -0.301 31.227 31.700 -0.287 0.000 0.842 97 P HA 0.180 4.600 4.420 0.000 0.000 0.276 97 P C -0.899 176.293 177.300 -0.180 0.000 1.230 97 P CA -0.062 62.952 63.100 -0.143 0.000 0.776 97 P CB 0.290 31.962 31.700 -0.047 0.000 0.888 98 Y N 2.534 122.839 120.300 0.007 0.000 2.300 98 Y HA 0.335 4.885 4.550 -0.002 0.000 0.328 98 Y C -1.412 174.430 175.900 -0.097 0.000 1.270 98 Y CA -1.803 56.274 58.100 -0.039 0.000 1.352 98 Y CB -0.315 38.141 38.460 -0.006 0.000 1.286 98 Y HN 0.364 8.644 8.280 0.000 0.000 0.536 99 P HA 0.221 4.641 4.420 0.000 0.000 0.274 99 P C -1.082 176.202 177.300 -0.027 0.000 1.237 99 P CA -0.494 62.554 63.100 -0.086 0.000 0.793 99 P CB 0.593 32.150 31.700 -0.239 0.000 0.977 100 A N 2.052 124.860 122.820 -0.021 0.000 2.386 100 A HA 0.461 4.781 4.320 -0.001 0.000 0.248 100 A C 0.277 177.838 177.584 -0.038 0.000 1.082 100 A CA 0.192 52.216 52.037 -0.020 0.000 0.789 100 A CB -0.107 18.883 19.000 -0.018 0.000 1.025 100 A HN 0.617 8.767 8.150 0.000 0.000 0.490 101 R N 0.039 120.506 120.500 -0.055 0.000 2.707 101 R HA 0.644 4.983 4.340 -0.001 0.000 0.272 101 R C -1.503 174.735 176.300 -0.103 0.000 1.011 101 R CA -0.206 55.845 56.100 -0.083 0.000 0.893 101 R CB 1.972 32.199 30.300 -0.122 0.000 1.233 101 R HN 1.148 9.418 8.270 0.000 0.000 0.464 102 A N 1.245 123.987 122.820 -0.130 0.000 2.398 102 A HA 0.583 4.902 4.320 -0.001 0.000 0.301 102 A C -1.140 176.328 177.584 -0.193 0.000 1.041 102 A CA -0.565 51.386 52.037 -0.143 0.000 0.711 102 A CB 1.805 20.727 19.000 -0.130 0.000 1.240 102 A HN 0.714 8.864 8.150 0.000 0.000 0.420 103 T N -0.658 113.804 114.554 -0.154 0.000 2.921 103 T HA 0.764 5.113 4.350 -0.001 0.000 0.297 103 T C -0.495 174.216 174.700 0.019 0.000 1.013 103 T CA -0.121 61.910 62.100 -0.116 0.000 0.990 103 T CB 0.775 69.619 68.868 -0.039 0.000 1.023 103 T HN 2.031 10.271 8.240 0.000 0.000 0.447 104 V N -0.401 119.560 119.914 0.078 0.000 3.114 104 V HA 1.009 5.128 4.120 -0.001 0.000 0.308 104 V C -0.457 175.742 176.094 0.175 0.000 1.168 104 V CA -1.338 61.088 62.300 0.210 0.000 1.015 104 V CB 1.462 33.364 31.823 0.131 0.000 1.050 104 V HN 1.431 9.621 8.190 0.000 0.000 0.433 105 A N 2.564 125.489 122.820 0.175 0.000 2.249 105 A HA 0.850 5.169 4.320 -0.001 0.000 0.314 105 A C -0.012 177.580 177.584 0.013 0.000 1.290 105 A CA -0.113 51.890 52.037 -0.057 0.000 0.893 105 A CB 0.712 19.624 19.000 -0.147 0.000 1.165 105 A HN 2.139 10.289 8.150 0.000 0.000 0.530 106 V N 1.378 121.291 119.914 -0.002 0.000 3.336 106 V HA 0.486 4.605 4.120 -0.001 0.000 0.314 106 V C 1.413 177.484 176.094 -0.037 0.000 1.088 106 V CA -0.251 62.046 62.300 -0.005 0.000 1.033 106 V CB 1.097 32.905 31.823 -0.025 0.000 1.181 106 V HN 0.931 9.121 8.190 0.000 0.000 0.449 107 K N 0.522 120.898 120.400 -0.040 0.000 2.057 107 K HA 0.329 4.649 4.320 -0.001 0.000 0.206 107 K C 0.560 177.129 176.600 -0.052 0.000 1.050 107 K CA 1.474 57.736 56.287 -0.041 0.000 0.935 107 K CB -0.048 32.429 32.500 -0.038 0.000 0.715 107 K HN 1.162 9.412 8.250 0.000 0.000 0.439 108 A N -0.134 122.646 122.820 -0.065 0.000 2.608 108 A HA 0.555 4.875 4.320 -0.001 0.000 0.292 108 A C -1.635 175.894 177.584 -0.091 0.000 1.066 108 A CA -0.918 51.078 52.037 -0.068 0.000 0.676 108 A CB 0.987 19.953 19.000 -0.057 0.000 1.277 108 A HN 0.127 8.277 8.150 0.000 0.000 0.413 109 L N 0.516 121.690 121.223 -0.082 0.000 2.301 109 L HA 0.555 4.894 4.340 -0.001 0.000 0.264 109 L C -2.323 174.500 176.870 -0.078 0.000 1.016 109 L CA -2.436 52.347 54.840 -0.096 0.000 0.821 109 L CB 2.025 44.041 42.059 -0.073 0.000 1.346 109 L HN 0.426 8.656 8.230 0.000 0.000 0.429 110 P HA 0.033 4.453 4.420 0.000 0.000 0.261 110 P C -0.449 176.826 177.300 -0.040 0.000 1.173 110 P CA 0.361 63.422 63.100 -0.065 0.000 0.760 110 P CB 0.265 31.919 31.700 -0.076 0.000 0.783 111 R N 2.624 123.105 120.500 -0.031 0.000 3.863 111 R HA -0.228 4.111 4.340 -0.001 0.000 0.313 111 R C 1.153 177.442 176.300 -0.019 0.000 1.202 111 R CA 0.619 56.708 56.100 -0.019 0.000 0.852 111 R CB -2.553 27.742 30.300 -0.009 0.000 1.292 111 R HN 0.920 9.190 8.270 0.000 0.000 0.519 112 G N -0.934 107.849 108.800 -0.027 0.000 2.155 112 G HA2 -0.349 3.611 3.960 -0.001 0.000 0.257 112 G HA3 -0.349 3.611 3.960 -0.001 0.000 0.257 112 G C 0.408 175.294 174.900 -0.024 0.000 0.983 112 G CA 0.144 45.228 45.100 -0.026 0.000 0.676 112 G HN 0.282 8.572 8.290 0.000 0.000 0.528 113 V N -0.162 119.739 119.914 -0.022 0.000 3.332 113 V HA 0.116 4.235 4.120 -0.001 0.000 0.305 113 V C 1.980 178.060 176.094 -0.024 0.000 1.114 113 V CA 1.132 63.423 62.300 -0.015 0.000 1.194 113 V CB 0.956 32.775 31.823 -0.007 0.000 1.027 113 V HN 0.477 8.667 8.190 0.000 0.000 0.492 114 R N 0.945 121.435 120.500 -0.016 0.000 2.210 114 R HA 0.273 4.612 4.340 -0.001 0.000 0.203 114 R C -0.086 176.186 176.300 -0.046 0.000 1.010 114 R CA 0.453 56.533 56.100 -0.033 0.000 1.008 114 R CB 0.614 30.905 30.300 -0.016 0.000 0.923 114 R HN 0.468 8.738 8.270 0.000 0.000 0.469 115 V N 0.456 120.363 119.914 -0.011 0.000 3.012 115 V HA 0.366 4.485 4.120 -0.001 0.000 0.307 115 V C -1.933 174.187 176.094 0.042 0.000 1.166 115 V CA -0.743 61.551 62.300 -0.010 0.000 0.974 115 V CB 2.303 34.156 31.823 0.050 0.000 1.040 115 V HN 0.121 8.311 8.190 0.000 0.000 0.428 116 E N 3.963 124.208 120.200 0.075 0.000 2.278 116 E HA 0.678 5.027 4.350 -0.001 0.000 0.272 116 E C -2.199 174.528 176.600 0.212 0.000 0.890 116 E CA -0.523 55.967 56.400 0.150 0.000 0.770 116 E CB 2.359 32.153 29.700 0.156 0.000 1.212 116 E HN 0.586 8.946 8.360 0.000 0.000 0.415 117 V N 2.838 122.866 119.914 0.191 0.000 2.483 117 V HA 0.738 4.857 4.120 -0.001 0.000 0.297 117 V C -0.196 176.004 176.094 0.177 0.000 1.027 117 V CA -0.541 61.871 62.300 0.186 0.000 0.855 117 V CB 1.256 33.247 31.823 0.280 0.000 0.995 117 V HN 0.775 8.965 8.190 0.000 0.000 0.424 118 A N 3.825 126.740 122.820 0.158 0.000 2.330 118 A HA 1.001 5.320 4.320 -0.001 0.000 0.329 118 A C -0.194 177.468 177.584 0.130 0.000 1.135 118 A CA -0.233 51.899 52.037 0.158 0.000 0.817 118 A CB 1.635 20.754 19.000 0.198 0.000 1.269 118 A HN 1.646 9.796 8.150 0.000 0.000 0.469 119 C N -1.274 118.105 119.300 0.131 0.000 3.321 119 C HA 0.845 5.304 4.460 -0.001 0.000 0.329 119 C C -1.299 173.738 174.990 0.078 0.000 1.394 119 C CA -0.643 58.438 59.018 0.105 0.000 1.291 119 C CB 0.746 28.563 27.740 0.128 0.000 1.606 119 C HN 0.894 9.124 8.230 0.000 0.000 0.463 120 V N 1.520 121.447 119.914 0.022 0.000 2.638 120 V HA 0.880 4.999 4.120 -0.001 0.000 0.306 120 V C 0.391 176.470 176.094 -0.025 0.000 1.052 120 V CA 0.524 62.771 62.300 -0.088 0.000 0.885 120 V CB 1.273 32.990 31.823 -0.177 0.000 0.999 120 V HN 1.592 9.782 8.190 0.000 0.000 0.424 121 A N 4.455 127.266 122.820 -0.015 0.000 2.486 121 A HA 0.945 5.264 4.320 -0.001 0.000 0.289 121 A C -1.120 176.510 177.584 0.077 0.000 1.176 121 A CA -0.795 51.275 52.037 0.055 0.000 0.757 121 A CB 1.381 20.409 19.000 0.047 0.000 1.337 121 A HN 0.738 8.888 8.150 0.000 0.000 0.423 122 L N 0.969 122.205 121.223 0.021 0.000 2.326 122 L HA 0.552 4.892 4.340 -0.001 0.000 0.278 122 L C 0.823 177.628 176.870 -0.108 0.000 1.092 122 L CA -0.304 54.465 54.840 -0.118 0.000 0.810 122 L CB 1.369 43.354 42.059 -0.124 0.000 1.153 122 L HN 0.850 9.080 8.230 0.000 0.000 0.439 123 A N 3.151 125.872 122.820 -0.164 0.000 2.252 123 A HA 0.549 4.868 4.320 -0.001 0.000 0.305 123 A C -0.154 177.374 177.584 -0.093 0.000 1.097 123 A CA -0.573 51.407 52.037 -0.095 0.000 0.849 123 A CB 0.683 19.635 19.000 -0.080 0.000 1.142 123 A HN 0.664 8.814 8.150 0.000 0.000 0.499 124 E N 0.000 120.167 120.200 -0.056 0.000 2.725 124 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 124 E CA 0.000 56.371 56.400 -0.048 0.000 0.976 124 E CB 0.000 29.682 29.700 -0.030 0.000 0.812 124 E HN 0.000 8.360 8.360 0.000 0.000 0.440